scPDB - 4quv entry

Protein Data Bank Entry:

PDB ID : 4quv

Resolution :2.740 Å

Experimental Method : X-ray

Deposition Date : 2014-07-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Delta(14)-sterol reductase
ID:	ERG_META2
AC:	G4SW86
Organism:	Methylomicrobium alcaliphilum
Reign:	Bacteria
TaxID:	1091494
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

Ligand binding site composition:

B-Factor:	89.909
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.293	2254.500

% Hydrophobic	% Polar
44.61	55.39
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	56.88 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
-25.3393	19.8142	-20.2572

Binding mode :

What is Poseview ?

2D View
3D View

Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
O1A	NZ	LYS- 319	3.74	0	Ionic (Protein Cationic)	false
O1N	NZ	LYS- 319	3.28	0	Ionic (Protein Cationic)	false
C1B	CD	LYS- 319	4.44	0	Hydrophobic	false
O1X	NH1	ARG- 323	2.53	152.27	H-Bond (Protein Donor)	false
O1X	NH2	ARG- 323	2.9	131.37	H-Bond (Protein Donor)	false
O1X	CZ	ARG- 323	3.12	0	Ionic (Protein Cationic)	false
N6A	O	LEU- 347	2.58	166.16	H-Bond (Ligand Donor)	false
N1A	N	LEU- 347	2.55	150.45	H-Bond (Protein Donor)	false
O3B	OD1	ASP- 399	2.8	157.38	H-Bond (Ligand Donor)	false
C3B	SG	CYS- 403	3.52	0	Hydrophobic	false
O2X	NZ	LYS- 406	2.58	159.72	H-Bond (Protein Donor)	false
O2X	NZ	LYS- 406	2.58	0	Ionic (Protein Cationic)	false
O1X	OH	TYR- 407	3.08	169.61	H-Bond (Protein Donor)	false
N6A	OH	TYR- 414	2.51	143.81	H-Bond (Ligand Donor)	false